MMsINC Database Search


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MMsINC code: MMs01438663

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C21H28N2O3S/c1-15(2)13-17-9-11-18(12-10-17)16(3)22-21(24)19-7-6-8-20(14-19)27(25,26)23(4)5/h6-12,14-16H,13H2,1-5H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.743 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -5.55926	SlogP: 3.72187	Reactive groups: 0

Topological Properties
Globularity: 0.0311049	Sterimol/B1: 3.18239	Sterimol/B2: 3.58709	Sterimol/B3: 4.31556
Sterimol/B4: 5.88591	Sterimol/L: 20.7498

Surface and Volume Properties
Accessible surface: 683.696	Positive charged surface: 441.596	Negative charged surface: 242.1	Volume: 384.625
Hydrophobic surface: 536.308	Hydrophilic surface: 147.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.