MMsINC Database Search


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MMsINC code: MMs00395891

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S(C(C(=O)Nc1cc(C)c(cc1)C)C)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C20H21N3OS/c1-13-9-10-17(11-14(13)2)22-19(24)15(3)25-20-21-12-18(23-20)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H,21,23)(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6234 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -7.2789	SlogP: 4.81284	Reactive groups: 0

Topological Properties
Globularity: 0.0336596	Sterimol/B1: 3.16687	Sterimol/B2: 4.08894	Sterimol/B3: 4.85527
Sterimol/B4: 5.05678	Sterimol/L: 19.8508

Surface and Volume Properties
Accessible surface: 642.008	Positive charged surface: 365.673	Negative charged surface: 276.335	Volume: 348.25
Hydrophobic surface: 493.758	Hydrophilic surface: 148.25

Pharmacophoric Properties
Hydrogen bond donors: 3	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.