MMsINC Database Search


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MMsINC code: MMs02875473

Type: Neutral
Formula: C₁₄H₂₁N₃O₃S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=S)NC(=O)CC(C)C)cc1

InChI:

InChI=1/C14H21N3O3S2/c1-10(2)9-13(18)16-14(21)15-11-5-7-12(8-6-11)22(19,20)17(3)4/h5-8,10H,9H2,1-4H3,(H2,15,16,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.171 kcal/mol

Physical Properties
Molecular Weight: 343.472 g/mol	logS: -4.20359	SlogP: 1.796	Reactive groups: 0

Topological Properties
Globularity: 0.0278191	Sterimol/B1: 3.41758	Sterimol/B2: 3.7842	Sterimol/B3: 4.01798
Sterimol/B4: 4.20667	Sterimol/L: 19.021

Surface and Volume Properties
Accessible surface: 594.97	Positive charged surface: 390.211	Negative charged surface: 204.759	Volume: 313.625
Hydrophobic surface: 387.719	Hydrophilic surface: 207.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.