MMsINC Database Search


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MMsINC code: MMs02033931

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C21H21N3O2S/c1-13(25)24-9-8-17-18(11-22)21(27-19(17)12-24)23-20(26)16-7-6-14-4-2-3-5-15(14)10-16/h6-7,10H,2-5,8-9,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7152 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -5.93134	SlogP: 3.92179	Reactive groups: 0

Topological Properties
Globularity: 0.018983	Sterimol/B1: 2.11317	Sterimol/B2: 2.16025	Sterimol/B3: 4.28658
Sterimol/B4: 8.21177	Sterimol/L: 19.6852

Surface and Volume Properties
Accessible surface: 630.54	Positive charged surface: 398.901	Negative charged surface: 231.639	Volume: 355.625
Hydrophobic surface: 492.862	Hydrophilic surface: 137.678

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

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.