MMsINC Database Search


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MMsINC code: MMs00679839

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(Cc1ccccc1)C(C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)C

InChI:

InChI=1/C21H23N3O2S/c1-15-19(21(26)24(23(15)3)18-12-8-5-9-13-18)22-20(25)16(2)27-14-17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.211 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.30653	SlogP: 3.816	Reactive groups: 0

Topological Properties
Globularity: 0.0624056	Sterimol/B1: 2.1536	Sterimol/B2: 3.60073	Sterimol/B3: 5.13944
Sterimol/B4: 9.01781	Sterimol/L: 19.7847

Surface and Volume Properties
Accessible surface: 683.243	Positive charged surface: 403.608	Negative charged surface: 279.635	Volume: 375.75
Hydrophobic surface: 572.155	Hydrophilic surface: 111.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.