MMsINC Database Search


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MMsINC code: MMs02290768

Type: Neutral
Formula: C₁₈H₂₇N₃O₃S

SMILES:

S=C(N(CC)c1ccccc1)NC(C(C)C)C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C18H27N3O3S/c1-6-21(14-10-8-7-9-11-14)18(25)20-15(12(2)3)16(22)19-13(4)17(23)24-5/h7-13,15H,6H2,1-5H3,(H,19,22)(H,20,25)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.434 kcal/mol

Physical Properties
Molecular Weight: 365.498 g/mol	logS: -4.74169	SlogP: 2.0897	Reactive groups: 0

Topological Properties
Globularity: 0.0980265	Sterimol/B1: 2.01617	Sterimol/B2: 2.5027	Sterimol/B3: 6.0618
Sterimol/B4: 7.7426	Sterimol/L: 19.1019

Surface and Volume Properties
Accessible surface: 644.069	Positive charged surface: 429.692	Negative charged surface: 214.377	Volume: 357.125
Hydrophobic surface: 476.235	Hydrophilic surface: 167.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.