MMsINC Database Search


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MMsINC code: MMs01706003

Type: Ionized
Formula: C₉H₁₄N₄O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=[NH2+])N

InChI:

InChI=1/C9H13N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H5-,10,11,12,13,14,15)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.6153 kcal/mol

Physical Properties
Molecular Weight: 242.303 g/mol	logS: -1.96706	SlogP: -2.13593	Reactive groups: 0

Topological Properties
Globularity: 0.0779939	Sterimol/B1: 2.44803	Sterimol/B2: 3.17202	Sterimol/B3: 3.85512
Sterimol/B4: 4.89263	Sterimol/L: 15.6301

Surface and Volume Properties
Accessible surface: 461.048	Positive charged surface: 274.135	Negative charged surface: 186.913	Volume: 217.125
Hydrophobic surface: 204.226	Hydrophilic surface: 256.822

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

search links for this molecule:

Parent related molecule:

MMs01706002
ENAMINE-ZINC06850819