MMsINC Database Search


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MMsINC code: MMs01316813

Type: Neutral
Formula: C₁₄H₁₈N₄O₂S₃

SMILES:

s1c(nnc1SC1CCCCC1NS(=O)(=O)c1ccccc1)N

InChI:

InChI=1/C14H18N4O2S3/c15-13-16-17-14(22-13)21-12-9-5-4-8-11(12)18-23(19,20)10-6-2-1-3-7-10/h1-3,6-7,11-12,18H,4-5,8-9H2,(H2,15,16)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7058 kcal/mol

Physical Properties
Molecular Weight: 370.522 g/mol	logS: -5.25535	SlogP: 2.5021	Reactive groups: 0

Topological Properties
Globularity: 0.0601979	Sterimol/B1: 3.26147	Sterimol/B2: 3.69077	Sterimol/B3: 4.92949
Sterimol/B4: 5.37304	Sterimol/L: 17.6974

Surface and Volume Properties
Accessible surface: 571.683	Positive charged surface: 303.779	Negative charged surface: 267.905	Volume: 315
Hydrophobic surface: 349.738	Hydrophilic surface: 221.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.