MMsINC Database Search


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MMsINC code: MMs01946686

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S₂

SMILES:

S(c1ccccc1N1C(=O)C(Sc2nc(ccn2)C)CC1=O)c1ccccc1

InChI:

InChI=1/C21H17N3O2S2/c1-14-11-12-22-21(23-14)28-18-13-19(25)24(20(18)26)16-9-5-6-10-17(16)27-15-7-3-2-4-8-15/h2-12,18H,13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9396 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -7.37804	SlogP: 4.36042	Reactive groups: 0

Topological Properties
Globularity: 0.123918	Sterimol/B1: 4.22729	Sterimol/B2: 4.43509	Sterimol/B3: 5.57259
Sterimol/B4: 6.16644	Sterimol/L: 18.2823

Surface and Volume Properties
Accessible surface: 662.735	Positive charged surface: 367.487	Negative charged surface: 295.248	Volume: 368.5
Hydrophobic surface: 537.762	Hydrophilic surface: 124.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.