MMsINC Database Search


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MMsINC code: MMs01441999

Type: Neutral
Formula: C₂₀H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC([NH+](C)C)Cc1ccccc1

InChI:

InChI=1/C20H27N3O3S/c1-22(2)18(14-16-8-6-5-7-9-16)15-21-20(24)17-10-12-19(13-11-17)27(25,26)23(3)4/h5-13,18H,14-15H2,1-4H3,(H,21,24)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0991 kcal/mol

Physical Properties
Molecular Weight: 390.528 g/mol	logS: -3.14744	SlogP: 0.42247	Reactive groups: 0

Topological Properties
Globularity: 0.0813185	Sterimol/B1: 2.29944	Sterimol/B2: 2.44138	Sterimol/B3: 5.66313
Sterimol/B4: 7.45988	Sterimol/L: 18.2369

Surface and Volume Properties
Accessible surface: 677.609	Positive charged surface: 472.032	Negative charged surface: 205.576	Volume: 389.5
Hydrophobic surface: 536.458	Hydrophilic surface: 141.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01442000
ENAMINE-ZINC03437910